N-methyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 700292
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H17N3O3/c1-24(13-15-11-18(23-27-15)14-7-3-2-4-8-14)21(26)19-12-20(25)16-9-5-6-10-17(16)22-19/h2-12H,13H2,1H3,(H,22,25)
• InChIKey: HZHAWNZTHGPERQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-methyl-4-oxo-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-quinoline-2-carboxamide
• 别名: N-methyl-4-oxo-N-[(3-phenyl-5-isoxazolyl)methyl]-1,4-dihydro-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.279114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2593722
• LogD (pH = 7.4): 3.2090247
• Log P: 3.2600613
• 摩尔折射率: 104.6359 cm^3
• 极化性: 39.32755 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4